The Be atom doping: An effective way to improve the Li-atom adsorption in boron rich nanoflake of B24

• Main Authors: Fatemeh Gharibzadeh, Samira Gohari, Kamellia Nejati, Bahlol Hashemzadeh, Soheila Mohammadiyan
• Format: Article
• Language: English
• Published: Iranian Chemical Science and Technologies Association 2018-09-01
• Series: Chemical Review and Letters
• Subjects: b24; doping; first hyperpolarizability; nci
• Online Access: http://www.chemrevlett.com/article_85213_45223cca1cfe61e58fabd0101aa3375b.pdf
• ISSN: 2676-7279; 2645-4947

Based on the density functional techniques, we have carried out the doping Be atom to the B₂₄ molecule, nBe@B₂₄ (n = 1 and 2), which follows through addition of the Li atom to the most stable nBe@B₂₄ (n = 1 and 2) molecules. The calculated results show that the doping Be atom causes to the severe deformation of the B₂₄ molecule along with big values of vertical ionization energy for the nBe@B₂₄ (n = 1 and 2) molecules. Moreover, the range -2.65 eV ~ -4.49 eV for the adsorption energy per Be atom confirms unique thermodynamic stability of the nBe@B₂₄ (n = 1 and 2) molecules. Note that the dominant thermodynamic and chemical stability among all the nBe@B₂₄ (n = 1 and 2) molecules belongs to the cage configuration of the B₂₄ molecule. The positive charges of the Be atoms, 0.60 e ~ 0.97 e, the lack of the Be-Be interaction and high chemical flexibility of the B atoms have been observed in the nBe@B₂₄ (n = 1 and 2) molecules based on the natural bond orbital (NBO) and the atoms in molecules (AIM) analysis. The value of first hyperpolarizability, β_total,in the nBe@B₂₄ (n = 1 and 2) molecules depends severely on both the number of the Be atoms and the backbone configuration. Moreover, addition of Li atom presents the existence of the Be atom(s) increases the adsorption energy of the Li atom in the B₂₄ molecule